(2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide

C22H24F2N4O3 — CID 51730379

IUPAC(2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide
SMILESC[C@H](C(=O)Nc1c(F)cccc1F)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C
InChIInChI=1S/C22H24F2N4O3/c1-13-11-19(29)25-17-9-4-5-10-18(17)28(13)20(30)12-27(3)14(2)22(31)26-21-15(23)7-6-8-16(21)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,29)(H,26,31)/t13-,14+/m0/s1
InChIKeyYVDWXQRHZMPDLV-UONOGXRCSA-N
MW430.46 g/mol
LogP2.99
Rot. Bonds5

About (2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide

(2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide (PubChem CID 51730379) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide
PubChem CID51730379
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name(2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide
SMILESC[C@H](C(=O)Nc1c(F)cccc1F)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C
InChIInChI=1S/C22H24F2N4O3/c1-13-11-19(29)25-17-9-4-5-10-18(17)28(13)20(30)12-27(3)14(2)22(31)26-21-15(23)7-6-8-16(21)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,29)(H,26,31)/t13-,14+/m0/s1
InChIKeyYVDWXQRHZMPDLV-UONOGXRCSA-N
XLogP2.99
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?
The IUPAC name of (2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide (CID 51730379) is (2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide is C[C@H](C(=O)Nc1c(F)cccc1F)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C.
What is the InChIKey of (2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?
The InChIKey is YVDWXQRHZMPDLV-UONOGXRCSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-13-11-19(29)25-17-9-4-5-10-18(17)28(13)20(30)12-27(3)14(2)22(31)26-21-15(23)7-6-8-16(21)24/h4-10,13-14H,11-12H2,1-3H3,(H,25,29)(H,26,31)/t13-,14+/m0/s1.
What are the key properties of (2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide?
(2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide has a molecular weight of 430.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,6-difluorophenyl)-2-[methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 51730379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).