(2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione

C27H32FN7O3 — CID 154969936

About (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione

(2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione (PubChem CID 154969936) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione.

Molecular Properties

• Compound Name: (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
• PubChem CID: 154969936
• Molecular Formula: C27H32FN7O3
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.26
• IUPAC Name: (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
• SMILES: CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CC(N)C4)cc1n3n2
• InChI: InChI=1S/C27H32FN7O3/c1-33-9-7-30-25(36)15-38-23-6-5-17(28)12-19(23)27(37)34-8-3-2-4-22(34)21-13-24-31-20(16-10-18(29)11-16)14-26(33)35(24)32-21/h5-6,12-14,16,18,22H,2-4,7-11,15,29H2,1H3,(H,30,36)/t16?,18?,22-/m0/s1
• InChIKey: XTQFQCDOONDMIK-QRFVXNFXSA-N
• XLogP: 2.39
• TPSA: 118.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

The IUPAC name of (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione (CID 154969936) is (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione.

What is the SMILES notation for (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

The canonical SMILES for (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione is CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CC(N)C4)cc1n3n2.

What is the InChIKey of (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

The InChIKey is XTQFQCDOONDMIK-QRFVXNFXSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-33-9-7-30-25(36)15-38-23-6-5-17(28)12-19(23)27(37)34-8-3-2-4-22(34)21-13-24-31-20(16-10-18(29)11-16)14-26(33)35(24)32-21/h5-6,12-14,16,18,22H,2-4,7-11,15,29H2,1H3,(H,30,36)/t16?,18?,22-/m0/s1.

What are the key properties of (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione?

(2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione has a molecular weight of 521.60 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-24-(3-aminocyclobutyl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione is sourced from PubChem (CID 154969936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).