(3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone

C19H16FN5O3 — CID 151968069

IUPAC(3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(F)c1)N1CC[C@@H](Nc2ncc3ccccc3n2)C1
InChIInChI=1S/C19H16FN5O3/c20-15-9-12(5-6-17(15)25(27)28)18(26)24-8-7-14(11-24)22-19-21-10-13-3-1-2-4-16(13)23-19/h1-6,9-10,14H,7-8,11H2,(H,21,22,23)/t14-/m1/s1
InChIKeyUABXBAYXJLNVHD-CQSZACIVSA-N
MW381.37 g/mol
LogP3.00
Rot. Bonds4

About (3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone

(3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone (PubChem CID 151968069) has the molecular formula C19H16FN5O3 and a molecular weight of 381.37 g/mol. Its IUPAC name is (3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone
PubChem CID151968069
Molecular FormulaC19H16FN5O3
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name(3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(F)c1)N1CC[C@@H](Nc2ncc3ccccc3n2)C1
InChIInChI=1S/C19H16FN5O3/c20-15-9-12(5-6-17(15)25(27)28)18(26)24-8-7-14(11-24)22-19-21-10-13-3-1-2-4-16(13)23-19/h1-6,9-10,14H,7-8,11H2,(H,21,22,23)/t14-/m1/s1
InChIKeyUABXBAYXJLNVHD-CQSZACIVSA-N
XLogP3.00
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 150080961
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]-[(3R)-3-[(4-ethoxy-5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 153387393
[(3R)-3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]-[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methanone
CID 151043893
N-[4-[(3R)-3-[(6-fluoroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide
CID 150887829
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62682000
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609
N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide
CID 147921458
1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172592356
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone (CID 151968069) is (3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])c(F)c1)N1CC[C@@H](Nc2ncc3ccccc3n2)C1.
What is the InChIKey of (3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone?
The InChIKey is UABXBAYXJLNVHD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H16FN5O3/c20-15-9-12(5-6-17(15)25(27)28)18(26)24-8-7-14(11-24)22-19-21-10-13-3-1-2-4-16(13)23-19/h1-6,9-10,14H,7-8,11H2,(H,21,22,23)/t14-/m1/s1.
What are the key properties of (3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone?
(3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone has a molecular weight of 381.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-nitrophenyl)-[(3R)-3-(quinazolin-2-ylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 151968069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).