1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride

C43H48Cl3N9O9 — CID 158085398

IUPAC1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride
SMILESC=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Cc4ncc(Cl)c(OC)n4)C3)ccc21.C=CC(=O)N1CCOc2cc(C(=O)O)ccc21.COc1nc(N[C@@H]2CCNC2)ncc1Cl.Cl
InChIInChI=1S/C22H23ClN4O4.C12H11NO4.C9H13ClN4O.ClH/c1-3-20(28)27-8-9-31-18-11-15(4-5-17(18)27)22(29)26-7-6-14(13-26)10-19-24-12-16(23)21(25-19)30-2;1-2-11(14)13-5-6-17-10-7-8(12(15)16)3-4-9(10)13;1-15-8-7(10)5-12-9(14-8)13-6-2-3-11-4-6;/h3-5,11-12,14H,1,6-10,13H2,2H3;2-4,7H,1,5-6H2,(H,15,16);5-6,11H,2-4H2,1H3,(H,12,13,14);1H/t14-;;6-;/m0.1./s1
InChIKeyNSOBSEBFOCEJRD-PZLDJJLGSA-N
MW941.27 g/mol
LogP5.39
Rot. Bonds10

About 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride

1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride (PubChem CID 158085398) has the molecular formula C43H48Cl3N9O9 and a molecular weight of 941.27 g/mol. Its IUPAC name is 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride
PubChem CID158085398
Molecular FormulaC43H48Cl3N9O9
Molecular Weight941.27 g/mol
Exact Mass939.26
IUPAC Name1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride
SMILESC=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Cc4ncc(Cl)c(OC)n4)C3)ccc21.C=CC(=O)N1CCOc2cc(C(=O)O)ccc21.COc1nc(N[C@@H]2CCNC2)ncc1Cl.Cl
InChIInChI=1S/C22H23ClN4O4.C12H11NO4.C9H13ClN4O.ClH/c1-3-20(28)27-8-9-31-18-11-15(4-5-17(18)27)22(29)26-7-6-14(13-26)10-19-24-12-16(23)21(25-19)30-2;1-2-11(14)13-5-6-17-10-7-8(12(15)16)3-4-9(10)13;1-15-8-7(10)5-12-9(14-8)13-6-2-3-11-4-6;/h3-5,11-12,14H,1,6-10,13H2,2H3;2-4,7H,1,5-6H2,(H,15,16);5-6,11H,2-4H2,1H3,(H,12,13,14);1H/t14-;;6-;/m0.1./s1
InChIKeyNSOBSEBFOCEJRD-PZLDJJLGSA-N
XLogP5.39
TPSA210.77 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.27
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride?
The IUPAC name of 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride (CID 158085398) is 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride is C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Cc4ncc(Cl)c(OC)n4)C3)ccc21.C=CC(=O)N1CCOc2cc(C(=O)O)ccc21.COc1nc(N[C@@H]2CCNC2)ncc1Cl.Cl.
What is the InChIKey of 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride?
The InChIKey is NSOBSEBFOCEJRD-PZLDJJLGSA-N. The full InChI is InChI=1S/C22H23ClN4O4.C12H11NO4.C9H13ClN4O.ClH/c1-3-20(28)27-8-9-31-18-11-15(4-5-17(18)27)22(29)26-7-6-14(13-26)10-19-24-12-16(23)21(25-19)30-2;1-2-11(14)13-5-6-17-10-7-8(12(15)16)3-4-9(10)13;1-15-8-7(10)5-12-9(14-8)13-6-2-3-11-4-6;/h3-5,11-12,14H,1,6-10,13H2,2H3;2-4,7H,1,5-6H2,(H,15,16);5-6,11H,2-4H2,1H3,(H,12,13,14);1H/t14-;;6-;/m0.1./s1.
What are the key properties of 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride?
1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride has a molecular weight of 941.27 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 158085398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).