3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C22H26FN5O3 — CID 178027687

IUPAC3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCN1CC2CCCN2C(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc21
InChIInChI=1S/C22H26FN5O3/c1-27-11-14-3-2-7-28(14)21(30)15-5-4-13(9-18(15)27)20-16(23)10-24-22(26-20)25-17-6-8-31-12-19(17)29/h4-5,9-10,14,17,19,29H,2-3,6-8,11-12H2,1H3,(H,24,25,26)/t14?,17-,19-/m1/s1
InChIKeyKJWKVRLRWHUVSU-POWSATBFSA-N
MW427.48 g/mol
LogP1.90
Rot. Bonds3

About 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 178027687) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID178027687
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCN1CC2CCCN2C(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc21
InChIInChI=1S/C22H26FN5O3/c1-27-11-14-3-2-7-28(14)21(30)15-5-4-13(9-18(15)27)20-16(23)10-24-22(26-20)25-17-6-8-31-12-19(17)29/h4-5,9-10,14,17,19,29H,2-3,6-8,11-12H2,1H3,(H,24,25,26)/t14?,17-,19-/m1/s1
InChIKeyKJWKVRLRWHUVSU-POWSATBFSA-N
XLogP1.90
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-8-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1,4-dimethyl-2,3-dihydro-1,4-benzodiazepin-5-one
CID 178027705
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one
CID 175956215
3-bromo-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 175956217
3-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-methyl-1-propan-2-ylquinolin-4-one
CID 175956233
3-cyclopropyl-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 175956247
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-N,N-dimethyl-4-oxo-1-propan-2-ylquinoline-2-carboxamide
CID 176732869
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-2-(morpholin-4-ylmethyl)-1-propan-2-ylquinolin-4-one
CID 175956224
2-[(4,4-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylquinolin-4-one
CID 176548699
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methoxy-2-methyl-1-propan-2-ylquinolin-4-one
CID 177132744
2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132671
2-[[(3S,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132824
2-[[(3R,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132836

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 178027687) is 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is CN1CC2CCCN2C(=O)c2ccc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc21.
What is the InChIKey of 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is KJWKVRLRWHUVSU-POWSATBFSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-27-11-14-3-2-7-28(14)21(30)15-5-4-13(9-18(15)27)20-16(23)10-24-22(26-20)25-17-6-8-31-12-19(17)29/h4-5,9-10,14,17,19,29H,2-3,6-8,11-12H2,1H3,(H,24,25,26)/t14?,17-,19-/m1/s1.
What are the key properties of 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 427.48 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 178027687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).