1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea

C36H47FN4O5 — CID 70694420

IUPAC1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C36H47FN4O5/c1-25-21-41(26(2)24-42)35(43)32-20-31(39-36(44)38-30-11-6-5-7-12-30)17-18-33(32)46-27(3)10-8-9-19-45-34(25)23-40(4)22-28-13-15-29(37)16-14-28/h5-7,11-18,20,25-27,34,42H,8-10,19,21-24H2,1-4H3,(H2,38,39,44)/t25-,26+,27+,34+/m1/s1
InChIKeyMJJXCIAWUYSLTC-IAYPMUAMSA-N
MW634.79 g/mol
LogP6.40
Rot. Bonds8

About 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea

1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea (PubChem CID 70694420) has the molecular formula C36H47FN4O5 and a molecular weight of 634.79 g/mol. Its IUPAC name is 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea
PubChem CID70694420
Molecular FormulaC36H47FN4O5
Molecular Weight634.79 g/mol
Exact Mass634.35
IUPAC Name1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C36H47FN4O5/c1-25-21-41(26(2)24-42)35(43)32-20-31(39-36(44)38-30-11-6-5-7-12-30)17-18-33(32)46-27(3)10-8-9-19-45-34(25)23-40(4)22-28-13-15-29(37)16-14-28/h5-7,11-18,20,25-27,34,42H,8-10,19,21-24H2,1-4H3,(H2,38,39,44)/t25-,26+,27+,34+/m1/s1
InChIKeyMJJXCIAWUYSLTC-IAYPMUAMSA-N
XLogP6.40
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea?
The IUPAC name of 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea (CID 70694420) is 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea?
The canonical SMILES for 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea?
The InChIKey is MJJXCIAWUYSLTC-IAYPMUAMSA-N. The full InChI is InChI=1S/C36H47FN4O5/c1-25-21-41(26(2)24-42)35(43)32-20-31(39-36(44)38-30-11-6-5-7-12-30)17-18-33(32)46-27(3)10-8-9-19-45-34(25)23-40(4)22-28-13-15-29(37)16-14-28/h5-7,11-18,20,25-27,34,42H,8-10,19,21-24H2,1-4H3,(H2,38,39,44)/t25-,26+,27+,34+/m1/s1.
What are the key properties of 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea?
1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea has a molecular weight of 634.79 g/mol, XLogP of 6.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)methyl-methylamino]methyl]-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-16-yl]-3-phenylurea is sourced from PubChem (CID 70694420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).