(5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde

C18H18FN7O3 — CID 174688425

IUPAC(5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESCn1nnc(Nc2ccc(-c3ccc(N4C[C@H](CO)OC4C=O)cc3F)cn2)n1
InChIInChI=1S/C18H18FN7O3/c1-25-23-18(22-24-25)21-16-5-2-11(7-20-16)14-4-3-12(6-15(14)19)26-8-13(9-27)29-17(26)10-28/h2-7,10,13,17,27H,8-9H2,1H3,(H,20,21,23)/t13-,17?/m1/s1
InChIKeyCFVFTXGHRWCIMZ-FWJOYPJLSA-N
MW399.39 g/mol
LogP0.88
Rot. Bonds6

About (5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde

(5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174688425) has the molecular formula C18H18FN7O3 and a molecular weight of 399.39 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174688425
Molecular FormulaC18H18FN7O3
Molecular Weight399.39 g/mol
Exact Mass399.15
IUPAC Name(5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESCn1nnc(Nc2ccc(-c3ccc(N4C[C@H](CO)OC4C=O)cc3F)cn2)n1
InChIInChI=1S/C18H18FN7O3/c1-25-23-18(22-24-25)21-16-5-2-11(7-20-16)14-4-3-12(6-15(14)19)26-8-13(9-27)29-17(26)10-28/h2-7,10,13,17,27H,8-9H2,1H3,(H,20,21,23)/t13-,17?/m1/s1
InChIKeyCFVFTXGHRWCIMZ-FWJOYPJLSA-N
XLogP0.88
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of (5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde (CID 174688425) is (5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for (5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde is Cn1nnc(Nc2ccc(-c3ccc(N4C[C@H](CO)OC4C=O)cc3F)cn2)n1.
What is the InChIKey of (5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is CFVFTXGHRWCIMZ-FWJOYPJLSA-N. The full InChI is InChI=1S/C18H18FN7O3/c1-25-23-18(22-24-25)21-16-5-2-11(7-20-16)14-4-3-12(6-15(14)19)26-8-13(9-27)29-17(26)10-28/h2-7,10,13,17,27H,8-9H2,1H3,(H,20,21,23)/t13-,17?/m1/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde?
(5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 399.39 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[6-[(2-methyltetrazol-5-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174688425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).