benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate

C23H21FN4O3 — CID 118974677

IUPACbenzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate
SMILESCc1ncc2c(n1)C[C@@](C)(c1cc(NC(=O)OCc3ccccc3)ccc1F)NC2=O
InChIInChI=1S/C23H21FN4O3/c1-14-25-12-17-20(26-14)11-23(2,28-21(17)29)18-10-16(8-9-19(18)24)27-22(30)31-13-15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKeyAZWYLTYBZFXMGV-QHCPKHFHSA-N
MW420.44 g/mol
LogP3.87
Rot. Bonds4

About benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate

benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate (PubChem CID 118974677) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate
PubChem CID118974677
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Namebenzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate
SMILESCc1ncc2c(n1)C[C@@](C)(c1cc(NC(=O)OCc3ccccc3)ccc1F)NC2=O
InChIInChI=1S/C23H21FN4O3/c1-14-25-12-17-20(26-14)11-23(2,28-21(17)29)18-10-16(8-9-19(18)24)27-22(30)31-13-15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKeyAZWYLTYBZFXMGV-QHCPKHFHSA-N
XLogP3.87
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate
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ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
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CID 110405630
benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate
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benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
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benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate?
The IUPAC name of benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate (CID 118974677) is benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate?
The canonical SMILES for benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate is Cc1ncc2c(n1)C[C@@](C)(c1cc(NC(=O)OCc3ccccc3)ccc1F)NC2=O.
What is the InChIKey of benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate?
The InChIKey is AZWYLTYBZFXMGV-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-14-25-12-17-20(26-14)11-23(2,28-21(17)29)18-10-16(8-9-19(18)24)27-22(30)31-13-15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1.
What are the key properties of benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate?
benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate has a molecular weight of 420.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate is sourced from PubChem (CID 118974677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).