(2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride

C22H23ClFN5O5 — CID 67033577

IUPAC(2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)NC(=O)CC4)C2=O)cc1F
InChIInChI=1S/C22H22FN5O5.ClH/c23-15-9-12(3-5-14(15)20(24)25)26-21(31)18(30)19-22(32)28(7-8-33-19)13-4-1-11-2-6-17(29)27-16(11)10-13;/h1,3-5,9-10,18-19,30H,2,6-8H2,(H3,24,25)(H,26,31)(H,27,29);1H/t18-,19-;/m1./s1
InChIKeyPWMWGRAYYNIJPN-STYNFMPRSA-N
MW491.91 g/mol
LogP1.15
Rot. Bonds5

About (2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride

(2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride (PubChem CID 67033577) has the molecular formula C22H23ClFN5O5 and a molecular weight of 491.91 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride
PubChem CID67033577
Molecular FormulaC22H23ClFN5O5
Molecular Weight491.91 g/mol
Exact Mass491.14
IUPAC Name(2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)NC(=O)CC4)C2=O)cc1F
InChIInChI=1S/C22H22FN5O5.ClH/c23-15-9-12(3-5-14(15)20(24)25)26-21(31)18(30)19-22(32)28(7-8-33-19)13-4-1-11-2-6-17(29)27-16(11)10-13;/h1,3-5,9-10,18-19,30H,2,6-8H2,(H3,24,25)(H,26,31)(H,27,29);1H/t18-,19-;/m1./s1
InChIKeyPWMWGRAYYNIJPN-STYNFMPRSA-N
XLogP1.15
TPSA157.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride?
The IUPAC name of (2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride (CID 67033577) is (2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride.
What is the SMILES notation for (2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride?
The canonical SMILES for (2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)NC(=O)CC4)C2=O)cc1F.
What is the InChIKey of (2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride?
The InChIKey is PWMWGRAYYNIJPN-STYNFMPRSA-N. The full InChI is InChI=1S/C22H22FN5O5.ClH/c23-15-9-12(3-5-14(15)20(24)25)26-21(31)18(30)19-22(32)28(7-8-33-19)13-4-1-11-2-6-17(29)27-16(11)10-13;/h1,3-5,9-10,18-19,30H,2,6-8H2,(H3,24,25)(H,26,31)(H,27,29);1H/t18-,19-;/m1./s1.
What are the key properties of (2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride?
(2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride has a molecular weight of 491.91 g/mol, XLogP of 1.15, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamimidoyl-3-fluorophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)morpholin-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 67033577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).