1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

C24H23N5O3 — CID 151378995

IUPAC1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIInChI=1S/C24H23N5O3/c1-2-22(30)29-11-12-32-21-13-16(7-8-20(21)29)23(31)28-10-9-18(15-28)26-24-25-14-17-5-3-4-6-19(17)27-24/h2-8,13-14,18H,1,9-12,15H2,(H,25,26,27)/t18-/m1/s1
InChIKeyORZWXCBRFNEYDM-GOSISDBHSA-N
MW429.48 g/mol
LogP2.87
Rot. Bonds4

About 1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 151378995) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
PubChem CID151378995
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIInChI=1S/C24H23N5O3/c1-2-22(30)29-11-12-32-21-13-16(7-8-20(21)29)23(31)28-10-9-18(15-28)26-24-25-14-17-5-3-4-6-19(17)27-24/h2-8,13-14,18H,1,9-12,15H2,(H,25,26,27)/t18-/m1/s1
InChIKeyORZWXCBRFNEYDM-GOSISDBHSA-N
XLogP2.87
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (CID 151378995) is 1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21.
What is the InChIKey of 1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
The InChIKey is ORZWXCBRFNEYDM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-2-22(30)29-11-12-32-21-13-16(7-8-20(21)29)23(31)28-10-9-18(15-28)26-24-25-14-17-5-3-4-6-19(17)27-24/h2-8,13-14,18H,1,9-12,15H2,(H,25,26,27)/t18-/m1/s1.
What are the key properties of 1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 429.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 151378995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).