[3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate

C27H29FN4O4 — CID 166721230

IUPAC[3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCNC(=O)OCCC(Oc1ccc(CN2CCN(C)c3ccncc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C27H29FN4O4/c1-29-27(34)35-15-11-25(19-6-4-3-5-7-19)36-21-9-8-20(23(28)16-21)18-32-14-13-31(2)24-10-12-30-17-22(24)26(32)33/h3-10,12,16-17,25H,11,13-15,18H2,1-2H3,(H,29,34)
InChIKeyMYQYWGKDBHWESP-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.18
Rot. Bonds8

About [3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate

[3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate (PubChem CID 166721230) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is [3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
PubChem CID166721230
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name[3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCNC(=O)OCCC(Oc1ccc(CN2CCN(C)c3ccncc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C27H29FN4O4/c1-29-27(34)35-15-11-25(19-6-4-3-5-7-19)36-21-9-8-20(23(28)16-21)18-32-14-13-31(2)24-10-12-30-17-22(24)26(32)33/h3-10,12,16-17,25H,11,13-15,18H2,1-2H3,(H,29,34)
InChIKeyMYQYWGKDBHWESP-UHFFFAOYSA-N
XLogP4.18
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The IUPAC name of [3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate (CID 166721230) is [3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate.
What is the SMILES notation for [3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The canonical SMILES for [3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate is CNC(=O)OCCC(Oc1ccc(CN2CCN(C)c3ccncc3C2=O)c(F)c1)c1ccccc1.
What is the InChIKey of [3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
The InChIKey is MYQYWGKDBHWESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-29-27(34)35-15-11-25(19-6-4-3-5-7-19)36-21-9-8-20(23(28)16-21)18-32-14-13-31(2)24-10-12-30-17-22(24)26(32)33/h3-10,12,16-17,25H,11,13-15,18H2,1-2H3,(H,29,34).
What are the key properties of [3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate?
[3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate has a molecular weight of 492.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate is sourced from PubChem (CID 166721230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).