1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide

C16H19F3N5O4+ — CID 175101641

IUPAC1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
SMILESC[C@H](O)N1CCc2c(cn(C)c2C(=O)Nc2cc(F)c(F)c(F)c2)[N+](O)(O)N1
InChIInChI=1S/C16H18F3N5O4/c1-8(25)23-4-3-10-13(24(27,28)21-23)7-22(2)15(10)16(26)20-9-5-11(17)14(19)12(18)6-9/h5-8,21,25,27-28H,3-4H2,1-2H3/p+1/t8-/m0/s1
InChIKeyBLWJOPLJSAZASP-QMMMGPOBSA-O
MW402.35 g/mol
LogP1.40
Rot. Bonds3

About 1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide

1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide (PubChem CID 175101641) has the molecular formula C16H19F3N5O4+ and a molecular weight of 402.35 g/mol. Its IUPAC name is 1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide.

Molecular Properties

Compound Name1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
PubChem CID175101641
Molecular FormulaC16H19F3N5O4+
Molecular Weight402.35 g/mol
Exact Mass402.14
IUPAC Name1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
SMILESC[C@H](O)N1CCc2c(cn(C)c2C(=O)Nc2cc(F)c(F)c(F)c2)[N+](O)(O)N1
InChIInChI=1S/C16H18F3N5O4/c1-8(25)23-4-3-10-13(24(27,28)21-23)7-22(2)15(10)16(26)20-9-5-11(17)14(19)12(18)6-9/h5-8,21,25,27-28H,3-4H2,1-2H3/p+1/t8-/m0/s1
InChIKeyBLWJOPLJSAZASP-QMMMGPOBSA-O
XLogP1.40
TPSA109.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(difluoromethyl)-2,4-difluorophenyl]-1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
CID 175350657
3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426178
4-[(Z)-3-amino-3-sulfanylprop-1-enyl]-1-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]pyrrole-3-sulfinic acid
CID 139471007
8-bromo-N-(3,4-difluorophenyl)-1,1-dihydroxy-3,7-dimethyl-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide
CID 175091718
(3R)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991305
7-methyl-1-methylimino-3-propan-2-yl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607575
7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607748
(3R)-N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608823
13-[(2S)-2-aminopropanoyl]-6-methyl-3,3-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346524
1-imino-3-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426172
N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 140762687
3-cyclopropyl-1-imino-7-methyl-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838971

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
The IUPAC name of 1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide (CID 175101641) is 1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide.
What is the SMILES notation for 1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
The canonical SMILES for 1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide is C[C@H](O)N1CCc2c(cn(C)c2C(=O)Nc2cc(F)c(F)c(F)c2)[N+](O)(O)N1.
What is the InChIKey of 1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
The InChIKey is BLWJOPLJSAZASP-QMMMGPOBSA-O. The full InChI is InChI=1S/C16H18F3N5O4/c1-8(25)23-4-3-10-13(24(27,28)21-23)7-22(2)15(10)16(26)20-9-5-11(17)14(19)12(18)6-9/h5-8,21,25,27-28H,3-4H2,1-2H3/p+1/t8-/m0/s1.
What are the key properties of 1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide?
1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide has a molecular weight of 402.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-3-[(1S)-1-hydroxyethyl]-7-methyl-N-(3,4,5-trifluorophenyl)-4,5-dihydro-2H-pyrrolo[3,4-d]triazepin-1-ium-6-carboxamide is sourced from PubChem (CID 175101641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).