1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride

C54H57Cl4N9O11 — CID 158050880

About 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride

1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride (PubChem CID 158050880) has the molecular formula C54H57Cl4N9O11 and a molecular weight of 1149.91 g/mol. Its IUPAC name is 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride
• PubChem CID: 158050880
• Molecular Formula: C54H57Cl4N9O11
• Molecular Weight: 1149.91 g/mol
• Exact Mass: 1147.29
• IUPAC Name: 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Cc4ncc(Cl)cn4)C3)ccc21.C=CC(=O)N1CCOc2cc(C(=O)O)ccc21.Cl.Clc1cnc(C[C@@H]2CCNC2)nc1.O=C(O)c1ccc2c(c1)OCCN2
• InChI: InChI=1S/C21H21ClN4O3.C12H11NO4.C9H12ClN3.C9H9NO3.C3H3ClO.ClH/c1-2-20(27)26-7-8-29-18-10-15(3-4-17(18)26)21(28)25-6-5-14(13-25)9-19-23-11-16(22)12-24-19;1-2-11(14)13-5-6-17-10-7-8(12(15)16)3-4-9(10)13;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;11-9(12)6-1-2-7-8(5-6)13-4-3-10-7;1-2-3(4)5;/h2-4,10-12,14H,1,5-9,13H2;2-4,7H,1,5-6H2,(H,15,16);5-7,11H,1-4H2;1-2,5,10H,3-4H2,(H,11,12);2H,1H2;1H/t14-;;7-;;;/m0.0.../s1
• InChIKey: BMUYXXREZRVBEF-VYCSHROOSA-N
• XLogP: 7.87
• TPSA: 255.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.91
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride?

The IUPAC name of 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride (CID 158050880) is 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;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-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride is C=CC(=O)Cl.C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Cc4ncc(Cl)cn4)C3)ccc21.C=CC(=O)N1CCOc2cc(C(=O)O)ccc21.Cl.Clc1cnc(C[C@@H]2CCNC2)nc1.O=C(O)c1ccc2c(c1)OCCN2.

What is the InChIKey of 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride?

The InChIKey is BMUYXXREZRVBEF-VYCSHROOSA-N. The full InChI is InChI=1S/C21H21ClN4O3.C12H11NO4.C9H12ClN3.C9H9NO3.C3H3ClO.ClH/c1-2-20(27)26-7-8-29-18-10-15(3-4-17(18)26)21(28)25-6-5-14(13-25)9-19-23-11-16(22)12-24-19;1-2-11(14)13-5-6-17-10-7-8(12(15)16)3-4-9(10)13;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;11-9(12)6-1-2-7-8(5-6)13-4-3-10-7;1-2-3(4)5;/h2-4,10-12,14H,1,5-9,13H2;2-4,7H,1,5-6H2,(H,15,16);5-7,11H,1-4H2;1-2,5,10H,3-4H2,(H,11,12);2H,1H2;1H/t14-;;7-;;;/m0.0.../s1.

What are the key properties of 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride?

1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride has a molecular weight of 1149.91 g/mol, XLogP of 7.87, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 158050880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).