12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione

C30H31FN6O4 — CID 172673645

IUPAC12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione
SMILESO=C1CCCN(C(=O)Cn2nc3ccccc3n2)CCCNC(=O)c2ccc(F)c(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C30H31FN6O4/c31-24-10-9-21-18-22(24)23-17-20(8-11-27(23)38)12-14-32-28(39)7-3-15-36(16-4-13-33-30(21)41)29(40)19-37-34-25-5-1-2-6-26(25)35-37/h1-2,5-6,8-11,17-18,38H,3-4,7,12-16,19H2,(H,32,39)(H,33,41)
InChIKeyTTZZMFLBKGYUCE-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.04
Rot. Bonds2

About 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione

12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione (PubChem CID 172673645) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione.

Molecular Properties

Compound Name12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione
PubChem CID172673645
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione
SMILESO=C1CCCN(C(=O)Cn2nc3ccccc3n2)CCCNC(=O)c2ccc(F)c(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C30H31FN6O4/c31-24-10-9-21-18-22(24)23-17-20(8-11-27(23)38)12-14-32-28(39)7-3-15-36(16-4-13-33-30(21)41)29(40)19-37-34-25-5-1-2-6-26(25)35-37/h1-2,5-6,8-11,17-18,38H,3-4,7,12-16,19H2,(H,32,39)(H,33,41)
InChIKeyTTZZMFLBKGYUCE-UHFFFAOYSA-N
XLogP3.04
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?
The IUPAC name of 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione (CID 172673645) is 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione.
What is the SMILES notation for 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?
The canonical SMILES for 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione is O=C1CCCN(C(=O)Cn2nc3ccccc3n2)CCCNC(=O)c2ccc(F)c(c2)-c2cc(ccc2O)CCN1.
What is the InChIKey of 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?
The InChIKey is TTZZMFLBKGYUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c31-24-10-9-21-18-22(24)23-17-20(8-11-27(23)38)12-14-32-28(39)7-3-15-36(16-4-13-33-30(21)41)29(40)19-37-34-25-5-1-2-6-26(25)35-37/h1-2,5-6,8-11,17-18,38H,3-4,7,12-16,19H2,(H,32,39)(H,33,41).
What are the key properties of 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?
12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione has a molecular weight of 558.61 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(benzotriazol-2-yl)acetyl]-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione is sourced from PubChem (CID 172673645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).