benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate

C30H25F2N5O4 — CID 68678111

IUPACbenzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate
SMILESO=C(NC(C(=O)N1CCc2nc(NC(=O)c3ccc(F)c(F)c3)ncc2C1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H25F2N5O4/c31-23-12-11-21(15-24(23)32)27(38)36-29-33-16-22-17-37(14-13-25(22)34-29)28(39)26(20-9-5-2-6-10-20)35-30(40)41-18-19-7-3-1-4-8-19/h1-12,15-16,26H,13-14,17-18H2,(H,35,40)(H,33,34,36,38)
InChIKeyLKJZOINDOCDUIA-UHFFFAOYSA-N
MW557.56 g/mol
LogP4.56
Rot. Bonds7

About benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate

benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 68678111) has the molecular formula C30H25F2N5O4 and a molecular weight of 557.56 g/mol. Its IUPAC name is benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID68678111
Molecular FormulaC30H25F2N5O4
Molecular Weight557.56 g/mol
Exact Mass557.19
IUPAC Namebenzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate
SMILESO=C(NC(C(=O)N1CCc2nc(NC(=O)c3ccc(F)c(F)c3)ncc2C1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H25F2N5O4/c31-23-12-11-21(15-24(23)32)27(38)36-29-33-16-22-17-37(14-13-25(22)34-29)28(39)26(20-9-5-2-6-10-20)35-30(40)41-18-19-7-3-1-4-8-19/h1-12,15-16,26H,13-14,17-18H2,(H,35,40)(H,33,34,36,38)
InChIKeyLKJZOINDOCDUIA-UHFFFAOYSA-N
XLogP4.56
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide
CID 11575727
4-ethyl-N-[6-(2-ethylbutanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 68680224
4-chloro-N-[6-(2,4-difluorobenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 68678555
ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate
CID 11718335
3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 68678305
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 126679483
benzyl 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 138492194
4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide
CID 136570579
benzyl 3-amino-2-(phenylcarbamoyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-6-carboxylate
CID 155808556
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide
CID 61121577
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate (CID 68678111) is benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate is O=C(NC(C(=O)N1CCc2nc(NC(=O)c3ccc(F)c(F)c3)ncc2C1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is LKJZOINDOCDUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O4/c31-23-12-11-21(15-24(23)32)27(38)36-29-33-16-22-17-37(14-13-25(22)34-29)28(39)26(20-9-5-2-6-10-20)35-30(40)41-18-19-7-3-1-4-8-19/h1-12,15-16,26H,13-14,17-18H2,(H,35,40)(H,33,34,36,38).
What are the key properties of benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate?
benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 557.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[(3,4-difluorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 68678111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).