(1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide

C51H69F2N9O8S — CID 176749515

About (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide

(1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 176749515) has the molecular formula C51H69F2N9O8S and a molecular weight of 1006.23 g/mol. Its IUPAC name is (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

• Compound Name: (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide
• PubChem CID: 176749515
• Molecular Formula: C51H69F2N9O8S
• Molecular Weight: 1006.23 g/mol
• Exact Mass: 1005.50
• IUPAC Name: (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(ccc3n1CCOC(C)C)-c1csc(n1)[C@@H](OCC(F)F)[C@H](NC(=O)N1C[C@@H]3COCC[C@@H]31)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H69F2N9O8S/c1-30(2)68-20-18-60-41-11-10-32-21-35(41)37(45(60)36-22-34(24-54-43(36)31(3)66-7)59-16-14-58(6)15-17-59)23-51(4,5)29-70-49(64)38-9-8-13-62(57-38)48(63)44(46(69-27-42(52)53)47-55-39(32)28-71-47)56-50(65)61-25-33-26-67-19-12-40(33)61/h10-11,21-22,24,28,30-31,33,38,40,42,44,46,57H,8-9,12-20,23,25-27,29H2,1-7H3,(H,56,65)/t31-,33+,38-,40-,44-,46-/m0/s1
• InChIKey: IYZOKHUIXXXWJF-LCQJMPHVSA-N
• XLogP: 6.45
• TPSA: 165.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.23
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide?

The IUPAC name of (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide (CID 176749515) is (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide.

What is the SMILES notation for (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide?

The canonical SMILES for (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(ccc3n1CCOC(C)C)-c1csc(n1)[C@@H](OCC(F)F)[C@H](NC(=O)N1C[C@@H]3COCC[C@@H]31)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide?

The InChIKey is IYZOKHUIXXXWJF-LCQJMPHVSA-N. The full InChI is InChI=1S/C51H69F2N9O8S/c1-30(2)68-20-18-60-41-11-10-32-21-35(41)37(45(60)36-22-34(24-54-43(36)31(3)66-7)59-16-14-58(6)15-17-59)23-51(4,5)29-70-49(64)38-9-8-13-62(57-38)48(63)44(46(69-27-42(52)53)47-55-39(32)28-71-47)56-50(65)61-25-33-26-67-19-12-40(33)61/h10-11,21-22,24,28,30-31,33,38,40,42,44,46,57H,8-9,12-20,23,25-27,29H2,1-7H3,(H,56,65)/t31-,33+,38-,40-,44-,46-/m0/s1.

What are the key properties of (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide?

(1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 1006.23 g/mol, XLogP of 6.45, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-21-(2-propan-2-yloxyethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxa-7-azabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 176749515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).