4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide

C35H52FN5O6 — CID 44616475

About 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide

4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide (PubChem CID 44616475) has the molecular formula C35H52FN5O6 and a molecular weight of 657.83 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide
• PubChem CID: 44616475
• Molecular Formula: C35H52FN5O6
• Molecular Weight: 657.83 g/mol
• Exact Mass: 657.39
• IUPAC Name: 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)CCCN(C)C
• InChI: InChI=1S/C35H52FN5O6/c1-24-21-41(25(2)23-42)34(44)30-20-29(38-35(45)37-28-14-12-27(36)13-15-28)16-17-31(30)47-26(3)10-7-8-19-46-32(24)22-40(6)33(43)11-9-18-39(4)5/h12-17,20,24-26,32,42H,7-11,18-19,21-23H2,1-6H3,(H2,37,38,45)/t24-,25+,26+,32-/m1/s1
• InChIKey: WYEISGQQLUDJPT-XDMKPEOCSA-N
• XLogP: 5.07
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.83
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide?

The IUPAC name of 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide (CID 44616475) is 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide.

What is the SMILES notation for 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide?

The canonical SMILES for 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)CCCN(C)C.

What is the InChIKey of 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide?

The InChIKey is WYEISGQQLUDJPT-XDMKPEOCSA-N. The full InChI is InChI=1S/C35H52FN5O6/c1-24-21-41(25(2)23-42)34(44)30-20-29(38-35(45)37-28-14-12-27(36)13-15-28)16-17-31(30)47-26(3)10-7-8-19-46-32(24)22-40(6)33(43)11-9-18-39(4)5/h12-17,20,24-26,32,42H,7-11,18-19,21-23H2,1-6H3,(H2,37,38,45)/t24-,25+,26+,32-/m1/s1.

What are the key properties of 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide?

4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide has a molecular weight of 657.83 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[[(3S,9S,10R)-16-[(4-fluorophenyl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide is sourced from PubChem (CID 44616475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).