(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C68H71FN14O5 — CID 160738771

About (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 160738771) has the molecular formula C68H71FN14O5 and a molecular weight of 1183.41 g/mol. Its IUPAC name is (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

• Compound Name: (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
• PubChem CID: 160738771
• Molecular Formula: C68H71FN14O5
• Molecular Weight: 1183.41 g/mol
• Exact Mass: 1182.57
• IUPAC Name: (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
• SMILES: O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4[nH]nc5cnccc45)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4noc5cc(F)ccc45)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4noc5ccccc45)CC[C@@H]32)N1
• InChI: InChI=1S/C23H23FN4O2.C23H24N4O2.C22H24N6O/c24-14-6-7-16-18(26-30-21(16)11-14)5-2-9-27-10-8-20-17(12-27)15-3-1-4-19-23(15)28(20)13-22(29)25-19;28-22-14-27-20-10-12-26(13-17(20)15-6-3-7-19(24-22)23(15)27)11-4-8-18-16-5-1-2-9-21(16)29-25-18;29-21-13-28-20-7-10-27(12-16(20)14-3-1-4-18(24-21)22(14)28)9-2-5-17-15-6-8-23-11-19(15)26-25-17/h1,3-4,6-7,11,17,20H,2,5,8-10,12-13H2,(H,25,29);1-3,5-7,9,17,20H,4,8,10-14H2,(H,24,28);1,3-4,6,8,11,16,20H,2,5,7,9-10,12-13H2,(H,24,29)(H,25,26)/t2*17-,20-;16-,20-/m000/s1
• InChIKey: RVHIVFQIUVFOLR-WNZAERLHSA-N
• XLogP: 9.44
• TPSA: 200.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.41
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The IUPAC name of (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 160738771) is (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

What is the SMILES notation for (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The canonical SMILES for (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4[nH]nc5cnccc45)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4noc5cc(F)ccc45)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4noc5ccccc45)CC[C@@H]32)N1.

What is the InChIKey of (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The InChIKey is RVHIVFQIUVFOLR-WNZAERLHSA-N. The full InChI is InChI=1S/C23H23FN4O2.C23H24N4O2.C22H24N6O/c24-14-6-7-16-18(26-30-21(16)11-14)5-2-9-27-10-8-20-17(12-27)15-3-1-4-19-23(15)28(20)13-22(29)25-19;28-22-14-27-20-10-12-26(13-17(20)15-6-3-7-19(24-22)23(15)27)11-4-8-18-16-5-1-2-9-21(16)29-25-18;29-21-13-28-20-7-10-27(12-16(20)14-3-1-4-18(24-21)22(14)28)9-2-5-17-15-6-8-23-11-19(15)26-25-17/h1,3-4,6-7,11,17,20H,2,5,8-10,12-13H2,(H,25,29);1-3,5-7,9,17,20H,4,8,10-14H2,(H,24,28);1,3-4,6,8,11,16,20H,2,5,7,9-10,12-13H2,(H,24,29)(H,25,26)/t2*17-,20-;16-,20-/m000/s1.

What are the key properties of (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 1183.41 g/mol, XLogP of 9.44, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 160738771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).