4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C38H36ClF4N5O2 — CID 176919637

About 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176919637) has the molecular formula C38H36ClF4N5O2 and a molecular weight of 706.18 g/mol. Its IUPAC name is 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176919637
• Molecular Formula: C38H36ClF4N5O2
• Molecular Weight: 706.18 g/mol
• Exact Mass: 705.25
• IUPAC Name: 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)c4c5c(nc(OC[C@]6(C)CN(C)CC[C@@H]6C(F)F)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4=C)c12
• InChI: InChI=1S/C38H36ClF4N5O2/c1-5-22-25(40)8-6-19-13-21(49)14-23(29(19)22)30-32(39)28-18(2)12-27-26-9-7-20(44-26)15-48(27)36-31(28)34(33(30)41)45-37(46-36)50-17-38(3)16-47(4)11-10-24(38)35(42)43/h1,6,8,13-14,20,24,26-27,35,44,49H,2,7,9-12,15-17H2,3-4H3/t20-,24-,26+,27-,38+/m1/s1
• InChIKey: ZKVRKJHOIJIIGU-LBZJNXBBSA-N
• XLogP: 7.40
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.18
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176919637) is 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)c4c5c(nc(OC[C@]6(C)CN(C)CC[C@@H]6C(F)F)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4=C)c12.

What is the InChIKey of 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is ZKVRKJHOIJIIGU-LBZJNXBBSA-N. The full InChI is InChI=1S/C38H36ClF4N5O2/c1-5-22-25(40)8-6-19-13-21(49)14-23(29(19)22)30-32(39)28-18(2)12-27-26-9-7-20(44-26)15-48(27)36-31(28)34(33(30)41)45-37(46-36)50-17-38(3)16-47(4)11-10-24(38)35(42)43/h1,6,8,13-14,20,24,26-27,35,44,49H,2,7,9-12,15-17H2,3-4H3/t20-,24-,26+,27-,38+/m1/s1.

What are the key properties of 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 706.18 g/mol, XLogP of 7.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8R)-12-chloro-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176919637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).